tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate

C31H35ClN2O4 — CID 76568006

IUPACtert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
SMILESCCC1(C2NC(=O)CC(c3cccc(Cl)c3)C23C(=O)N(C(=O)OC(C)(C)C)c2cc(C4CC4)ccc23)CC1
InChIInChI=1S/C31H35ClN2O4/c1-5-30(13-14-30)26-31(23(17-25(35)33-26)20-7-6-8-21(32)15-20)22-12-11-19(18-9-10-18)16-24(22)34(27(31)36)28(37)38-29(2,3)4/h6-8,11-12,15-16,18,23,26H,5,9-10,13-14,17H2,1-4H3,(H,33,35)
InChIKeyWLOWVAFPUBWSHI-UHFFFAOYSA-N
MW535.08 g/mol
LogP6.60
Rot. Bonds4

About tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate

tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate (PubChem CID 76568006) has the molecular formula C31H35ClN2O4 and a molecular weight of 535.08 g/mol. Its IUPAC name is tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
PubChem CID76568006
Molecular FormulaC31H35ClN2O4
Molecular Weight535.08 g/mol
Exact Mass534.23
IUPAC Nametert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
SMILESCCC1(C2NC(=O)CC(c3cccc(Cl)c3)C23C(=O)N(C(=O)OC(C)(C)C)c2cc(C4CC4)ccc23)CC1
InChIInChI=1S/C31H35ClN2O4/c1-5-30(13-14-30)26-31(23(17-25(35)33-26)20-7-6-8-21(32)15-20)22-12-11-19(18-9-10-18)16-24(22)34(27(31)36)28(37)38-29(2,3)4/h6-8,11-12,15-16,18,23,26H,5,9-10,13-14,17H2,1-4H3,(H,33,35)
InChIKeyWLOWVAFPUBWSHI-UHFFFAOYSA-N
XLogP6.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.08
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
The IUPAC name of tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate (CID 76568006) is tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate.
What is the SMILES notation for tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
The canonical SMILES for tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate is CCC1(C2NC(=O)CC(c3cccc(Cl)c3)C23C(=O)N(C(=O)OC(C)(C)C)c2cc(C4CC4)ccc23)CC1.
What is the InChIKey of tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
The InChIKey is WLOWVAFPUBWSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O4/c1-5-30(13-14-30)26-31(23(17-25(35)33-26)20-7-6-8-21(32)15-20)22-12-11-19(18-9-10-18)16-24(22)34(27(31)36)28(37)38-29(2,3)4/h6-8,11-12,15-16,18,23,26H,5,9-10,13-14,17H2,1-4H3,(H,33,35).
What are the key properties of tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate has a molecular weight of 535.08 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate is sourced from PubChem (CID 76568006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).